EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G66H9XM0JK
EPA CompTox	DTXSID801318741

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G66H9XM0JK

EPA CompTox

DTXSID801318741


InChI Key	AYXPYQRXGNDJFU-QTPLKFIXSA-N
Smiles	OC1(C)CCC2C(C3C(C)CCC31)C2(C)C
InChI	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1

InChI Key

AYXPYQRXGNDJFU-QTPLKFIXSA-N

Smiles

OC1(C)CCC2C(C3C(C)CCC31)C2(C)C

InChI

InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1

Property Name	Value
Molecular Formula	C15H26O
Molecular Weight	222.2
AlogP	3.47
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H26O

Molecular Weight

222.2

AlogP

3.47

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	489-41-8
NORMAN SUSDAT
FDA SRS	G66H9XM0JK
PubChem	12304985
ChemSpider	16737082.0

Resources

Reference

CAS NUMBER

489-41-8

NORMAN SUSDAT

FDA SRS

G66H9XM0JK

PubChem

12304985

ChemSpider

16737082.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GLOBULOL

Structure

Physicochemical Descriptors

Cross References